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Chlorine in PDB 4tx0: The FK1 Domain of FKBP51 in Complex with (1S,5S,6R)-10-[(3,5- Dichlorophenyl)Sulfonyl]-5-(2-Methoxyethoxy)-3-(2-Methoxyethyl)-3,10- Diazabicyclo[4.3.1]Decan-2-One

Enzymatic activity of The FK1 Domain of FKBP51 in Complex with (1S,5S,6R)-10-[(3,5- Dichlorophenyl)Sulfonyl]-5-(2-Methoxyethoxy)-3-(2-Methoxyethyl)-3,10- Diazabicyclo[4.3.1]Decan-2-One

All present enzymatic activity of The FK1 Domain of FKBP51 in Complex with (1S,5S,6R)-10-[(3,5- Dichlorophenyl)Sulfonyl]-5-(2-Methoxyethoxy)-3-(2-Methoxyethyl)-3,10- Diazabicyclo[4.3.1]Decan-2-One:
5.2.1.8;

Protein crystallography data

The structure of The FK1 Domain of FKBP51 in Complex with (1S,5S,6R)-10-[(3,5- Dichlorophenyl)Sulfonyl]-5-(2-Methoxyethoxy)-3-(2-Methoxyethyl)-3,10- Diazabicyclo[4.3.1]Decan-2-One, PDB code: 4tx0 was solved by M.Bischoff, C.Sippel, A.Bracher, F.Hausch, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 30.00 / 1.03
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 41.821, 54.872, 56.665, 90.00, 90.00, 90.00
R / Rfree (%) 12.9 / 14.9

Chlorine Binding Sites:

The binding sites of Chlorine atom in the The FK1 Domain of FKBP51 in Complex with (1S,5S,6R)-10-[(3,5- Dichlorophenyl)Sulfonyl]-5-(2-Methoxyethoxy)-3-(2-Methoxyethyl)-3,10- Diazabicyclo[4.3.1]Decan-2-One (pdb code 4tx0). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the The FK1 Domain of FKBP51 in Complex with (1S,5S,6R)-10-[(3,5- Dichlorophenyl)Sulfonyl]-5-(2-Methoxyethoxy)-3-(2-Methoxyethyl)-3,10- Diazabicyclo[4.3.1]Decan-2-One, PDB code: 4tx0:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 4tx0

Go back to Chlorine Binding Sites List in 4tx0
Chlorine binding site 1 out of 2 in the The FK1 Domain of FKBP51 in Complex with (1S,5S,6R)-10-[(3,5- Dichlorophenyl)Sulfonyl]-5-(2-Methoxyethoxy)-3-(2-Methoxyethyl)-3,10- Diazabicyclo[4.3.1]Decan-2-One


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of The FK1 Domain of FKBP51 in Complex with (1S,5S,6R)-10-[(3,5- Dichlorophenyl)Sulfonyl]-5-(2-Methoxyethoxy)-3-(2-Methoxyethyl)-3,10- Diazabicyclo[4.3.1]Decan-2-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl201

b:25.9
occ:1.00
 CL1 A:384201 0.0 25.9 1.0
CAR A:384201 1.7 14.3 1.0
CAQ A:384201 2.7 14.0 1.0
CAS A:384201 2.7 12.9 1.0
OD2 A:ASP68 3.5 19.6 1.0
CG A:ASP68 3.5 17.2 1.0
O A:HOH377 3.7 52.2 1.0
CD A:LYS121 3.7 26.3 1.0
CB A:ASP68 3.8 13.8 1.0
OD1 A:ASP68 3.9 20.2 1.0
CE A:LYS121 3.9 32.7 1.0
CAN A:384201 4.0 10.3 1.0
CAP A:384201 4.0 12.0 1.0
O A:PHE67 4.0 13.5 1.0
O A:HOH499 4.3 34.8 1.0
NZ A:LYS121 4.3 29.0 1.0
CAO A:384201 4.5 10.7 1.0
CBA A:384201 4.5 30.1 1.0
CD1 A:PHE67 4.6 14.4 1.0
CG A:LYS121 4.7 31.2 1.0
OAZ A:384201 4.8 24.5 1.0
CA A:ASP68 4.8 11.5 1.0
CAY A:384201 4.8 23.4 1.0
C A:PHE67 4.9 11.7 1.0

Chlorine binding site 2 out of 2 in 4tx0

Go back to Chlorine Binding Sites List in 4tx0
Chlorine binding site 2 out of 2 in the The FK1 Domain of FKBP51 in Complex with (1S,5S,6R)-10-[(3,5- Dichlorophenyl)Sulfonyl]-5-(2-Methoxyethoxy)-3-(2-Methoxyethyl)-3,10- Diazabicyclo[4.3.1]Decan-2-One


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of The FK1 Domain of FKBP51 in Complex with (1S,5S,6R)-10-[(3,5- Dichlorophenyl)Sulfonyl]-5-(2-Methoxyethoxy)-3-(2-Methoxyethyl)-3,10- Diazabicyclo[4.3.1]Decan-2-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl201

b:14.9
occ:1.00
 CL2 A:384201 0.0 14.9 1.0
CAP A:384201 1.7 12.0 1.0
CAQ A:384201 2.7 14.0 1.0
CAO A:384201 2.7 10.7 1.0
OG A:SER118 3.0 17.7 1.0
O A:HOH455 3.4 23.5 1.0
CB A:SER118 3.4 15.5 1.0
O A:HOH468 3.7 23.9 1.0
O A:HOH500 3.8 31.9 1.0
CG1 A:ILE122 3.9 18.4 1.0
CAR A:384201 4.0 14.3 1.0
CAN A:384201 4.0 10.3 1.0
OH A:TYR113 4.1 11.8 1.0
O A:SER118 4.1 19.5 1.0
CZ A:TYR113 4.1 11.3 1.0
CE1 A:TYR113 4.4 12.7 1.0
CAS A:384201 4.5 12.9 1.0
O A:HOH499 4.5 34.8 1.0
CE2 A:TYR113 4.5 10.7 1.0
CA A:SER118 4.7 14.7 1.0
C A:SER118 4.7 17.7 1.0
CD1 A:ILE122 4.8 21.0 1.0
CB A:ILE122 4.9 15.2 1.0

Reference:

M.Bischoff, C.Sippel, A.Bracher, F.Hausch. Stereoselective Construction of the 5-Hydroxy Diazabicyclo[4.3.1]Decane-2-One Scaffold, A Privileged Motif For FK506-Binding Proteins. Org.Lett. V. 16 5254 2014.
ISSN: ISSN 1523-7060
PubMed: 25286062
DOI: 10.1021/OL5023195
Page generated: Fri Jul 26 01:56:45 2024

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